Cyfluthrin_CONF57_octanol

Title:	Cyfluthrin_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455163
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF57_octanol
Cl	-2.557496	4.009607	-1.390472
Cl	-5.407069	3.715162	-1.015090
F	4.816443	-2.492312	2.017779
O	0.647977	0.907820	-1.271783
O	0.712062	2.159282	0.580294
O	2.328160	-3.062560	1.454134
N	2.628574	0.318372	-3.841631
C	-1.942924	0.432626	1.040035
C	-2.264055	1.872828	0.822660
C	-1.353125	1.177297	-0.153643
C	-2.964777	-0.618097	0.686779
C	-1.078423	0.062976	2.217715
C	-3.610847	2.304065	0.387757
C	0.080659	1.499089	-0.202030
C	-3.828101	3.214550	-0.549774
C	2.055278	0.991068	-1.382398
C	2.781436	0.059694	-0.433527
C	2.354104	0.613838	-2.766423
C	2.150248	-1.080122	0.052901
C	4.096406	0.338411	-0.099340
C	2.840464	-1.946128	0.886963
C	4.794428	-0.529907	0.727446
C	4.162796	-1.652821	1.208190
C	1.100437	-3.546055	1.069357
C	0.116531	-3.640587	2.040257
C	0.874469	-3.987231	-0.227071
C	-1.116066	-4.185436	1.706434
C	-0.366770	-4.516017	-0.550915
C	-1.363868	-4.616731	0.410848
H	-1.767728	2.563694	1.499880
H	-1.781391	0.897891	-1.109659
H	-3.646709	-0.791794	1.520708
H	-3.562381	-0.347737	-0.184049
H	-2.470935	-1.565413	0.463531
H	-0.502760	-0.841527	2.014673
H	-0.384179	0.849564	2.506356
H	-1.712459	-0.142209	3.082226
H	-4.473577	1.869557	0.880184
H	2.409105	2.018473	-1.240893
H	1.123831	-1.295429	-0.213368
H	4.583298	1.227619	-0.478881
H	5.822774	-0.333140	1.001415
H	0.317368	-3.299866	3.048240
H	1.654083	-3.922222	-0.976301
H	-1.885236	-4.265428	2.463617
H	-0.550746	-4.857078	-1.561458
H	-2.327811	-5.035147	0.152363

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.718524
Cl2	C15	1.720544
F3	C23	1.336949
O4	C16	1.414094
O4	C14	1.347524
O5	C14	1.202728
O6	C24	1.374454
O6	C21	1.352981
N7	C18	1.148349
C8	C12	1.506962
C8	C9	1.491495
C8	C10	1.525538
C8	C11	1.507645
C9	C13	1.479512
C9	H30	1.087319
C9	C10	1.505564
C10	H31	1.084180
C10	C14	1.470248
C11	H32	1.091164
C11	H33	1.090214
C11	H34	1.091388
C12	H36	1.088122
C12	H37	1.091550
C12	H35	1.091210
C13	H38	1.084244
C13	C15	1.324819
C16	C18	1.465307
C16	H39	1.095800
C16	C17	1.514965
C17	C20	1.385103
C17	C19	1.390752
C19	C21	1.386371
C19	H40	1.082030
C20	C22	1.387367
C20	H41	1.082500
C21	C23	1.392041
C22	H42	1.082253
C22	C23	1.375140
C24	C25	1.385516
C24	C26	1.387957
C25	H43	1.082800
C25	C27	1.388378
C26	C28	1.387503
C26	H44	1.083222
C27	H45	1.082288
C27	C29	1.387791
C28	C29	1.389005
C28	H46	1.082297
C29	H47	1.082161

Solvation input


CPCM Dielectric	-0.03183517Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93555351	Eh
Nuclear Repulsion	3027.81179116	Eh
Electronic Energy	-5177.74734467	Eh
One Electron Energy	-8968.52500859	Eh
Two Electron Energy	3790.77766391	Eh
Potential Energy	-4293.42012156	Eh
Kinetic Energy	2143.48456805	Eh
Virial Ratio	2.00300958
Dispersion correction	-0.028249982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86439	0.39224	-1.47214
y	-24.27239	23.64546	-0.62693
z	13.20157	-11.88272	1.31885
μ [Debye]			5.27054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93555351	Eh
Final Single Point Energy	-2149.9638035
CPCM Dielectric	-0.03183517	Eh
Nuclear Repulsion	3027.81179116	Eh
Dispersion correction	-0.028249982	Eh

Report data

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